Molecular dynamics simulations of macromolecular crystals

DS Cerutti, DA Case - Wiley Interdisciplinary Reviews …, 2019 - Wiley Online Library
The structures of biological macromolecules would not be known to their present extent
without X‐ray crystallography. Most simulations of globular proteins in solution begin by …

Hydration-shell vibrational spectroscopy

D Ben-Amotz - Journal of the American Chemical Society, 2019 - ACS Publications
Hydration-shell vibrational spectroscopy provides an experimental window into solute-
induced water structure changes that mediate aqueous folding, binding, and self-assembly …

Nanoconfinement effects on water in narrow graphene-based slit pores as revealed by THz spectroscopy

S Ruiz-Barragan, F Sebastiani, P Schienbein… - Physical Chemistry …, 2022 - pubs.rsc.org
The properties of water at interfaces have long been known to differ from those of bulk water
in many distinctive ways. More recently, specific confinement effects different from mere …

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage

F Sebastiani, TA Bender, S Pezzotti… - Proceedings of the …, 2020 - National Acad Sciences
Water under nanoconfinement at ambient conditions has exhibited low-dimensional ice
formation and liquid–solid phase transitions, but with structural and dynamical signatures …

Theoretical terahertz spectroscopy of free radical solutes in solution: an EPR spin probe in water

B Sharma, P Schienbein, H Forbert… - Physical Chemistry …, 2024 - pubs.rsc.org
Free radical species are used as spin labels in electron paramagnetic resonance (EPR)
spectroscopy of biomolecular systems in water, for instance in the frame of Overhauser …

Probing local electrostatics of glycine in aqueous solution by THz spectroscopy

F Sebastiani, CY Ma, S Funke… - Angewandte Chemie …, 2021 - Wiley Online Library
Based upon precise terahertz (THz) measurements of the solvated amino acid glycine and
accompanying ab‐initio molecular‐dynamics simulations, we show that the N‐C‐C‐O …

Spectroscopic fingerprints in the low frequency spectrum of ice (Ih), clathrate hydrates, supercooled water, and hydrophobic hydration reveal similarities in the …

S Funke, F Sebastiani, G Schwaab… - The Journal of chemical …, 2019 - pubs.aip.org
Solid phases of water, such as ice (Ih) and clathrate hydrates, form characteristic hydrogen
bond network motifs, such as hexagonal ice, pentagons, and dodecahedrons. The same …

Terahertz spectra of proteinuria and non-proteinuria

Z Xue, P Mao, P Peng, S Yan, Z Zang… - … in Bioengineering and …, 2023 - frontiersin.org
In clinical practice, proteinuria detection is of great significance in the diagnosis of kidney
diseases. Dipstick analysis is used in most outpatient settings to semi-quantitatively …

Analysis of sugars and sweeteners via terahertz time-domain spectroscopy

IJG da Silva, IM Raimundo, B Mizaikoff - Analytical Methods, 2022 - pubs.rsc.org
A THz-TDS spectrometer (terahertz time-domain spectroscopy) with ASOPS technology
(asynchronous optical sampling) was employed in this study, aiming to explore the potential …

[PDF][PDF] 基于双开口环结构的太赫兹超材料生物传感器

裘燕青, 王钢棋, 郎婷婷 - 光学学报, 2023 - researching.cn
摘要为了拓展超材料在太赫兹波段的生物传感应用, 设计了一种双开口环结构的太赫兹超材料
生物传感器, 通过两个等效电容电感(LC) 谐振实现了高折射率灵敏度传感. 首先 …